N-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 419234
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2ncccc2O)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H19N3O4S2/c20-13-5-1-7-17-15(13)16(21)19-8-2-4-12(11-19)10-18-25(22,23)14-6-3-9-24-14/h1,3,5-7,9,12,18,20H,2,4,8,10-11H2
• InChIKey: UJAWFPRSXUKIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.500682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8697873
• LogD (pH = 7.4): 1.6223855
• Log P: 1.8740355
• Molar Refractivity: 93.9423 cm^3
• Polarizability: 36.868767 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -3.07
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4